The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)
☆79Apr 24, 2026Updated last week
Alternatives and similar repositories for ml-drug-discovery
Users that are interested in ml-drug-discovery are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A deep learning framework for predicting chemical synthesis☆26Aug 12, 2024Updated last year
- The repository for the course "Machine Learning in Drug Design" taught at the Jagiellonian University in 2024. The page is hosted by the …☆23May 22, 2024Updated last year
- Experiments for the method comparison paper.☆38Oct 3, 2025Updated 6 months ago
- QUESTDB: A Database of Highly-Accurate Excitation Energies☆20Apr 3, 2026Updated 3 weeks ago
- Automatic R pipeline for FGSEA and classic enrichment (GO, KEGG, Reactome, Hallmark)☆18Oct 30, 2025Updated 6 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Implementation of papers in 101 lines of code.☆18Nov 12, 2023Updated 2 years ago
- rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)☆38Oct 13, 2025Updated 6 months ago
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 2 years ago
- Practical Machine Learning with LightGBM and Python, published by Packt☆28Dec 15, 2025Updated 4 months ago
- Official implementation of DrugGEN: Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Ad…☆96Apr 11, 2026Updated 2 weeks ago
- The Regularization Cookbook, published by Packt☆16Mar 2, 2026Updated 2 months ago
- ☆14Jul 6, 2023Updated 2 years ago
- ICLR 2023: Learning to Extrapolate: A Transductive Approach☆11Aug 15, 2023Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆13Sep 14, 2021Updated 4 years ago
- ☆46Dec 30, 2025Updated 4 months ago
- ☆11Jan 5, 2022Updated 4 years ago
- This is a LinkedIn Learning repo for Machine Learning with Python: Association Rules.☆19Jun 11, 2024Updated last year
- Hands-On Image Processing with Python, Second Edition, Published by Packt☆29Updated this week
- Drug-Drug Interaction Predicting by Neural Network Using Integrated Similarity☆29Apr 4, 2021Updated 5 years ago
- ☆12Oct 10, 2024Updated last year
- Molecular Reinforcement Learning☆14Mar 29, 2023Updated 3 years ago
- Code for the Data Without Labels☆30May 14, 2025Updated 11 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- StarCraft 2 Data Pipeline with Airflow, DuckDB and Streamlit☆16Mar 14, 2024Updated 2 years ago
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆24Oct 18, 2025Updated 6 months ago
- An official implementation of "Directed Chemical Evolution via Navigating Molecular Encoding Space.", which is a foundational model to br…☆33Feb 3, 2026Updated 2 months ago
- ☆27May 22, 2024Updated last year
- Graph RAG workshop using Kùzu and LanceDB for hybrid RAG☆33Jan 12, 2025Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆30Dec 3, 2025Updated 4 months ago
- Materials for First-Year Seminar in Statistics in Sports (Fall 2023) at Oxford College of Emory University☆13Sep 24, 2024Updated last year
- Code repository for the book feature selection in machine learning☆40Apr 10, 2025Updated last year
- ☆12Mar 11, 2026Updated last month
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Partial Charge assignment for Molecular Dynamics☆23Dec 15, 2025Updated 4 months ago
- Embroid: Unsupervised Prediction Smoothing Can Improve Few-Shot Classification☆11Aug 12, 2023Updated 2 years ago
- ☆15Aug 13, 2023Updated 2 years ago
- Accelerate Deep Learning Workloads with Amazon SageMaker, published by Packt☆16Mar 2, 2026Updated 2 months ago
- Source code for Part 2 of Hands on APIs for AI and Data Science☆14Mar 10, 2025Updated last year
- A Graph Neural Network for molecular property prediction with four levels of Interpretability.☆35Apr 11, 2026Updated 2 weeks ago
- Source code for Part 3 of Hands on APIs for AI and Data Science☆19Mar 10, 2025Updated last year